methyl 4-({[(3S)-14-{[4-(methoxycarbonyl)phenyl]methoxy}-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}methyl)benzoate

• ChemBase编号: 213500
• 分子式: C36H38O9
• 平均质量: 614.68152
• 单一同位素质量: 614.2515828
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccc(C(=O)OC)cc1)OCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(OCc2ccc(cc2)C(=O)OC)c2c(c1)/C=C/CCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C36H38O9/c1-24-8-7-11-30(37)10-6-4-5-9-29-20-31(43-22-25-12-16-27(17-13-25)34(38)41-2)21-32(33(29)36(40)45-24)44-23-26-14-18-28(19-15-26)35(39)42-3/h5,9,12-21,24H,4,6-8,10-11,22-23H2,1-3H3/b9-5+/t24-/m0/s1
• InChIKey: LTZQLWAKDPYGCC-LUAJHVPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S)-14-{[4-(methoxycarbonyl)phenyl]methoxy}-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S)-14-{[4-(methoxycarbonyl)phenyl]methoxy}-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-16-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164269410
• PubChem CID: 24280825

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.4718537
• LogD (pH = 7.4): 7.4718537
• Log P: 7.4718537
• 摩尔折射率: 170.5799 cm^3
• 极化性: 65.40682 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds